9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene

C65H50O — CID 58782754

IUPAC9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene
SMILESCCCCOc1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccccc7)ccc5-6)c5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C65H50O/c1-4-5-39-66-48-35-31-44(32-36-48)43-27-29-45(30-28-43)61-51-19-9-13-23-55(51)63(56-24-14-10-20-52(56)61)64-57-25-15-11-21-53(57)62(54-22-12-16-26-58(54)64)47-34-38-50-49-37-33-46(42-17-7-6-8-18-42)40-59(49)65(2,3)60(50)41-47/h6-38,40-41H,4-5,39H2,1-3H3
InChIKeyVQQFATBWVFLUAS-UHFFFAOYSA-N
MW847.11 g/mol
LogP18.12
Rot. Bonds9

About 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene

9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene (PubChem CID 58782754) has the molecular formula C65H50O and a molecular weight of 847.11 g/mol. Its IUPAC name is 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene.

Molecular Properties

Compound Name9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene
PubChem CID58782754
Molecular FormulaC65H50O
Molecular Weight847.11 g/mol
Exact Mass846.39
IUPAC Name9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene
SMILESCCCCOc1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccccc7)ccc5-6)c5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C65H50O/c1-4-5-39-66-48-35-31-44(32-36-48)43-27-29-45(30-28-43)61-51-19-9-13-23-55(51)63(56-24-14-10-20-52(56)61)64-57-25-15-11-21-53(57)62(54-22-12-16-26-58(54)64)47-34-38-50-49-37-33-46(42-17-7-6-8-18-42)40-59(49)65(2,3)60(50)41-47/h6-38,40-41H,4-5,39H2,1-3H3
InChIKeyVQQFATBWVFLUAS-UHFFFAOYSA-N
XLogP18.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.11
LogP ≤ 518.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(4-ethoxyphenyl)-10-[7-[10-(4-ethoxyphenyl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]anthracene
CID 20822178
9-(9,9-dimethyl-7-phenylfluoren-2-yl)-10-phenylanthracene
CID 20822329
9-[7-(7-methoxy-9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-(4-phenylphenyl)anthracene
CID 20822210
9-[9,9-dimethyl-7-[10-[10-(3-phenylphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-10-(3-phenylphenyl)anthracene
CID 20822310
9-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene
CID 59725436
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene
CID 20822243
9-[7-[9,9-dimethyl-7-[10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracen-9-yl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-10-(4-propan-2-yloxyphenyl)anthracene
CID 20822185
9-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-10-phenylanthracene
CID 123170824
9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene
CID 58782801
9-[4-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]naphthalen-1-yl]-10-phenylanthracene
CID 58174880
9-(7-methoxy-9,9-dimethylfluoren-2-yl)-10-[7-[10-(7-methoxy-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]anthracene
CID 20822065
8,8,13,13-tetramethyl-5,16-bis[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]hexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 59182422

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene?
The IUPAC name of 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene (CID 58782754) is 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene.
What is the SMILES notation for 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene?
The canonical SMILES for 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene is CCCCOc1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccccc7)ccc5-6)c5ccccc45)c4ccccc34)cc2)cc1.
What is the InChIKey of 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene?
The InChIKey is VQQFATBWVFLUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50O/c1-4-5-39-66-48-35-31-44(32-36-48)43-27-29-45(30-28-43)61-51-19-9-13-23-55(51)63(56-24-14-10-20-52(56)61)64-57-25-15-11-21-53(57)62(54-22-12-16-26-58(54)64)47-34-38-50-49-37-33-46(42-17-7-6-8-18-42)40-59(49)65(2,3)60(50)41-47/h6-38,40-41H,4-5,39H2,1-3H3.
What are the key properties of 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene?
9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene has a molecular weight of 847.11 g/mol, XLogP of 18.12, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-butoxyphenyl)phenyl]-10-[10-(9,9-dimethyl-7-phenylfluoren-2-yl)anthracen-9-yl]anthracene is sourced from PubChem (CID 58782754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).